MMsINC Database Search


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MMsINC code: MMs00434065

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=C/1N(CC(OC)=O)C(=O)N\C\1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H13N3O4/c1-22-13(19)8-18-14(20)12(17-15(18)21)6-9-7-16-11-5-3-2-4-10(9)11/h2-7,16H,8H2,1H3,(H,17,21)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6576 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -3.07183	SlogP: 1.2336	Reactive groups: 1

Topological Properties
Globularity: 0.0388805	Sterimol/B1: 2.51344	Sterimol/B2: 2.57366	Sterimol/B3: 3.80759
Sterimol/B4: 6.64043	Sterimol/L: 16.3787

Surface and Volume Properties
Accessible surface: 522.987	Positive charged surface: 329.863	Negative charged surface: 187.078	Volume: 266
Hydrophobic surface: 341.359	Hydrophilic surface: 181.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.